Compound Detail
CHEMBL5422635
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COc1ncc(-c2ccc3ncc(-c4cn(CCN5CCOCC5)nn4)n3n2)cc1NS(=O)(=O)c1ccc(F)cc1F
Basic Information
| ChEMBL ID | CHEMBL5422635 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BEBVXWFAVFYMJC-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
597.6
MW (Da)
2.47
ALogP
12
HBA
1
HBD
141.7
PSA (Ų)
0.27
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 10.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform CHEMBL4005 | IC50 | 10.1 | 10.1 | 0.1 | 1 |
| HCT-116 CHEMBL394 | IC50 | 7.16 | 7.16 | 70.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 7.1 | 7.1 | 80.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 6.82 | 6.82 | 150.0 | 1 |
| LoVo CHEMBL614721 | IC50 | 5.87 | 5.87 | 1350.0 | 1 |
| HUVEC CHEMBL613979 | IC50 | 4.79 | 4.79 | 16200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | IC50 | = | 0.08 | nM | 10.1 | Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate incubated for 1... | 36586298 |
| HCT-116 | IC50 | = | 70.0 | nM | 7.16 | Antiproliferative activity against human HCT-116 cells assessed as inhibition of... | 36586298 |
| PC-3 | IC50 | = | 80.0 | nM | 7.1 | Antiproliferative activity against human PC-3 cells assessed as inhibition of ce... | 36586298 |
| HT-29 | IC50 | = | 150.0 | nM | 6.82 | Antiproliferative activity against human HT-29 cells assessed as inhibition of c... | 36586298 |
| LoVo | IC50 | = | 1350.0 | nM | 5.87 | Antiproliferative activity against human LoVo cells assessed as inhibition of ce... | 36586298 |
| HUVEC | IC50 | = | 16200.0 | nM | 4.79 | Antiproliferative activity against human HUVEC cells assessed as inhibition of c... | 36586298 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36586298 | 10.1016/j.ejmech.2022.115030 | Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | 1 |
| 36586298 | 10.1016/j.ejmech.2022.115030 | HT-29 | 1 |
| 36586298 | 10.1016/j.ejmech.2022.115030 | HCT-116 | 1 |
| 36586298 | 10.1016/j.ejmech.2022.115030 | PC-3 | 1 |
| 36586298 | 10.1016/j.ejmech.2022.115030 | LoVo | 1 |
| 36586298 | 10.1016/j.ejmech.2022.115030 | HUVEC | 1 |
Data from ChEMBL 36 via Core Engine